1-cyclopropanecarbonylpiperidine-2-carboxylic acid

• ChemBase ID: 45828
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)C1CC1
• InChI: InChI=1S/C10H15NO3/c12-9(7-4-5-7)11-6-2-1-3-8(11)10(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: GUNLOHPZEAYUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-cyclopropanecarbonylpiperidine-2-carboxylic acid
• Synonyms: 1-(Cyclopropylcarbonyl)-2-piperidine-carboxylic acid; 1-(cyclopropylcarbonyl)-2-piperidinecarboxylic acid

Database IDs

• CAS Number: 1103277-37-7
• MDL Number: MFCD09045922
• PubChem SID: 162050591
• PubChem CID: 16773566

CALCULATED PROPERTIES

• Acid pKa: 3.9900098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7819219
• LogD (pH = 7.4): -2.4276135
• Log P: 0.73716575
• Molar Refractivity: 49.6304 cm^3
• Polarizability: 19.479185 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false